[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C54H47F3N8O6RuS3 — CID 140687424

About [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 140687424) has the molecular formula C54H47F3N8O6RuS3 and a molecular weight of 1158.29 g/mol. Its IUPAC name is [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687424
• Molecular Formula: C54H47F3N8O6RuS3
• Molecular Weight: 1158.29 g/mol
• Exact Mass: 1158.18
• IUPAC Name: [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[H]/N=C(/C=C(\[NH-])c1ccc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H36F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-29(37-22-27)28(35)21-30(36)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22,35-36H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2/b28-21-,36-30-
• InChIKey: RDDSRSKKMFNOEM-KNCIIWPGSA-N
• XLogP: 14.89
• TPSA: 203.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.29
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 140687424) is [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[H]/N=C(/C=C(\[NH-])c1ccc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is RDDSRSKKMFNOEM-KNCIIWPGSA-N. The full InChI is InChI=1S/C31H36F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-29(37-22-27)28(35)21-30(36)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22,35-36H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2/b28-21-,36-30-;;;.

What are the key properties of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1158.29 g/mol, XLogP of 14.89, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-pentyl-N-(4-pentylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).